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	hartrees
Energy at 0K	-51.207659
Energy at 298.15K	-51.213013
Nuclear repulsion energy	89.929552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	2998	29.21
2	A'	3059	2981	14.79
3	A'	1788	1743	426.98
4	A'	1523	1484	0.47
5	A'	1478	1440	16.12
6	A'	1327	1293	7.00
7	A'	1247	1215	17.57
8	A'	1046	1019	167.71
9	A'	993	968	0.03
10	A'	880	857	63.54
11	A'	872	850	47.30
12	A'	715	696	1.75
13	A'	461	450	5.00
14	A"	3160	3079	30.72
15	A"	3127	3047	1.92
16	A"	1198	1168	0.27
17	A"	1121	1093	0.25
18	A"	1064	1037	2.94
19	A"	803	783	3.77
20	A"	497	484	4.34
21	A"	173	169	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-1.084	-0.267	0.000
C2	0.000	0.668	0.000
O3	-0.063	1.893	0.000
C4	1.088	-0.437	0.000
H5	1.718	-0.432	0.895
H6	1.718	-0.432	-0.895
C7	-0.106	-1.437	0.000
H8	-0.241	-2.035	-0.904
H9	-0.241	-2.035	0.904

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4321	2.3894	2.1791	2.9459	2.9459	1.5249	2.1568	2.1568
C2	1.4321		1.2260	1.5508	2.2273	2.2273	2.1082	2.8601	2.8601
O3	2.3894	1.2260		2.5980	3.0615	3.0615	3.3302	4.0339	4.0339
C4	2.1791	1.5508	2.5980		1.0939	1.0939	1.5582	2.2664	2.2664
H5	2.9459	2.2273	3.0615	1.0939		1.7892	2.2667	3.1045	2.5306
H6	2.9459	2.2273	3.0615	1.0939	1.7892		2.2667	2.5306	3.1045
C7	1.5249	2.1082	3.3302	1.5582	2.2667	2.2667		1.0916	1.0916
H8	2.1568	2.8601	4.0339	2.2664	3.1045	2.5306	1.0916		1.8074
H9	2.1568	2.8601	4.0339	2.2664	2.5306	3.1045	1.0916	1.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.862	O1	C2	C4	93.775
O1	C7	C4	89.941	O1	C7	H8	109.931
O1	C7	H9	109.931	C2	O1	C7	90.895
C2	C4	H5	113.623	C2	C4	H6	113.623
C2	C4	C7	85.389	O3	C2	C4	138.363
C4	C7	H8	116.477	C4	C7	H9	116.477
H5	C4	H6	109.735	H5	C4	C7	116.354
H6	C4	C7	116.354	H8	C7	H9	111.757

All results from a given calculation for C₃H₄O₂ (β–Propiolactone)

using model chemistry: B3LYP/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.200
2	C	0.048
3	O	-0.087
4	C	-0.318
5	H	0.194
6	H	0.194
7	C	-0.168
8	H	0.169
9	H	0.169

	x	y	z	Total
	2.810	-4.113	0.000	4.981
CHELPG
AIM
ESP

	x	y	z
x	5.006	0.110	0.000
y	0.110	7.337	0.000
z	0.000	0.000	4.141

<r²>	81.388
(<r²>)^1/2	9.022

All results from a given calculation for C3H4O2 (β–Propiolactone)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₄O₂ (β–Propiolactone)